ethyl 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanoate

C12H16N4O3S — CID 135732160

IUPACethyl 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nnc2[nH]c(=O)c(C)c(C)n12
InChIInChI=1S/C12H16N4O3S/c1-5-19-10(18)8(4)20-12-15-14-11-13-9(17)6(2)7(3)16(11)12/h8H,5H2,1-4H3,(H,13,14,17)
InChIKeyJREGHPSYINWUBI-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.08
Rot. Bonds4

About ethyl 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanoate

ethyl 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanoate (PubChem CID 135732160) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is ethyl 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanoate
PubChem CID135732160
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Nameethyl 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nnc2[nH]c(=O)c(C)c(C)n12
InChIInChI=1S/C12H16N4O3S/c1-5-19-10(18)8(4)20-12-15-14-11-13-9(17)6(2)7(3)16(11)12/h8H,5H2,1-4H3,(H,13,14,17)
InChIKeyJREGHPSYINWUBI-UHFFFAOYSA-N
XLogP1.08
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanoate with MolForge

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Related Compounds

5,6-dimethyl-3-propylsulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135732099
3,5,6-trimethyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 167462249
ethyl (2R)-2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate
CID 136890981
ethyl (2S)-2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 40594254
ethyl (2R)-2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 40594249
ethyl (2S)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 41043808
2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 86261888
methyl (2R)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]butanoate
CID 136890970
ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 4139196
ethyl 2-(3-amino-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate
CID 10592325
ethyl 2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanoate
CID 136684143
ethyl 2-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]sulfanylpropanoate
CID 60620412

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanoate?
The IUPAC name of ethyl 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanoate (CID 135732160) is ethyl 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanoate is CCOC(=O)C(C)Sc1nnc2[nH]c(=O)c(C)c(C)n12.
What is the InChIKey of ethyl 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanoate?
The InChIKey is JREGHPSYINWUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-5-19-10(18)8(4)20-12-15-14-11-13-9(17)6(2)7(3)16(11)12/h8H,5H2,1-4H3,(H,13,14,17).
What are the key properties of ethyl 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanoate?
ethyl 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanoate has a molecular weight of 296.35 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]propanoate is sourced from PubChem (CID 135732160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).